6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione

C30H33NO3S — CID 54003207

About 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione

6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione (PubChem CID 54003207) has the molecular formula C30H33NO3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione.

Molecular Properties

• Compound Name: 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione
• PubChem CID: 54003207
• Molecular Formula: C30H33NO3S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.22
• IUPAC Name: 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione
• SMILES: Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1
• InChI: InChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,27H,16-17,19,31H2,1-4H3
• InChIKey: KNBFHZSPLKBZSN-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 69.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione?

The IUPAC name of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione (CID 54003207) is 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione.

What is the SMILES notation for 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione?

The canonical SMILES for 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccc(N)cc3)(c3ccccc3)OC2=O)c1.

What is the InChIKey of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione?

The InChIKey is KNBFHZSPLKBZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO3S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,27H,16-17,19,31H2,1-4H3.

What are the key properties of 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione?

6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione has a molecular weight of 487.67 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(4-aminophenyl)ethyl]-3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 54003207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).